[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (Z,12R)-12-hydroxyoctadec-9-enoate

C38H60O4 — CID 88861472

IUPAC[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C38H60O4/c1-7-8-9-16-24-34(39)25-17-14-12-10-11-13-15-18-26-36(40)42-37(41)30-32(3)22-19-21-31(2)27-28-35-33(4)23-20-29-38(35,5)6/h14,17,19,21-22,27-28,30,34,39H,7-13,15-16,18,20,23-26,29H2,1-6H3/b17-14-,22-19+,28-27+,31-21+,32-30+/t34-/m1/s1
InChIKeySPBNYSGEGIJBRF-QERZDHNISA-N
MW580.89 g/mol
LogP10.60
Rot. Bonds20

About [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (Z,12R)-12-hydroxyoctadec-9-enoate

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 88861472) has the molecular formula C38H60O4 and a molecular weight of 580.89 g/mol. Its IUPAC name is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID88861472
Molecular FormulaC38H60O4
Molecular Weight580.89 g/mol
Exact Mass580.45
IUPAC Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C38H60O4/c1-7-8-9-16-24-34(39)25-17-14-12-10-11-13-15-18-26-36(40)42-37(41)30-32(3)22-19-21-31(2)27-28-35-33(4)23-20-29-38(35,5)6/h14,17,19,21-22,27-28,30,34,39H,7-13,15-16,18,20,23-26,29H2,1-6H3/b17-14-,22-19+,28-27+,31-21+,32-30+/t34-/m1/s1
InChIKeySPBNYSGEGIJBRF-QERZDHNISA-N
XLogP10.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.89
LogP ≤ 510.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (Z,12R)-12-hydroxyoctadec-9-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (Z,12R)-12-hydroxyoctadec-9-enoate (CID 88861472) is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is SPBNYSGEGIJBRF-QERZDHNISA-N. The full InChI is InChI=1S/C38H60O4/c1-7-8-9-16-24-34(39)25-17-14-12-10-11-13-15-18-26-36(40)42-37(41)30-32(3)22-19-21-31(2)27-28-35-33(4)23-20-29-38(35,5)6/h14,17,19,21-22,27-28,30,34,39H,7-13,15-16,18,20,23-26,29H2,1-6H3/b17-14-,22-19+,28-27+,31-21+,32-30+/t34-/m1/s1.
What are the key properties of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 580.89 g/mol, XLogP of 10.60, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 88861472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).